N,N'-diamino-3-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide;molecular hydrogen

C24H30N6O3 — CID 169143894

IUPACN,N'-diamino-3-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide;molecular hydrogen
SMILESCC1(C(=O)N2CCC(c3cccc(-c4onc5ccc(/C(=N/N)NN)cc45)c3)CC2)COC1.[H][H]
InChIInChI=1S/C24H28N6O3.H2/c1-24(13-32-14-24)23(31)30-9-7-15(8-10-30)16-3-2-4-17(11-16)21-19-12-18(22(27-25)28-26)5-6-20(19)29-33-21;/h2-6,11-12,15H,7-10,13-14,25-26H2,1H3,(H,27,28);1H
InChIKeyZYLWYNUTHIWOIQ-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.57
Rot. Bonds4

About N,N'-diamino-3-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide;molecular hydrogen

N,N'-diamino-3-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide;molecular hydrogen (PubChem CID 169143894) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is N,N'-diamino-3-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide;molecular hydrogen.

Molecular Properties

Compound NameN,N'-diamino-3-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide;molecular hydrogen
PubChem CID169143894
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC NameN,N'-diamino-3-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide;molecular hydrogen
SMILESCC1(C(=O)N2CCC(c3cccc(-c4onc5ccc(/C(=N/N)NN)cc45)c3)CC2)COC1.[H][H]
InChIInChI=1S/C24H28N6O3.H2/c1-24(13-32-14-24)23(31)30-9-7-15(8-10-30)16-3-2-4-17(11-16)21-19-12-18(22(27-25)28-26)5-6-20(19)29-33-21;/h2-6,11-12,15H,7-10,13-14,25-26H2,1H3,(H,27,28);1H
InChIKeyZYLWYNUTHIWOIQ-UHFFFAOYSA-N
XLogP2.57
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-3-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide;molecular hydrogen?
The IUPAC name of N,N'-diamino-3-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide;molecular hydrogen (CID 169143894) is N,N'-diamino-3-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide;molecular hydrogen.
What is the SMILES notation for N,N'-diamino-3-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide;molecular hydrogen?
The canonical SMILES for N,N'-diamino-3-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide;molecular hydrogen is CC1(C(=O)N2CCC(c3cccc(-c4onc5ccc(/C(=N/N)NN)cc45)c3)CC2)COC1.[H][H].
What is the InChIKey of N,N'-diamino-3-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide;molecular hydrogen?
The InChIKey is ZYLWYNUTHIWOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3.H2/c1-24(13-32-14-24)23(31)30-9-7-15(8-10-30)16-3-2-4-17(11-16)21-19-12-18(22(27-25)28-26)5-6-20(19)29-33-21;/h2-6,11-12,15H,7-10,13-14,25-26H2,1H3,(H,27,28);1H.
What are the key properties of N,N'-diamino-3-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide;molecular hydrogen?
N,N'-diamino-3-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide;molecular hydrogen has a molecular weight of 450.54 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-3-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide;molecular hydrogen is sourced from PubChem (CID 169143894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).